Application of pearson correlation coefficient to HT-GC×GC-HRMS (Michelle Corbally, MDCW 2025)

🎤 Presenter: Michelle Corbally (Los Alamos National Laboratory, Los Alamos, NM, USA)

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💡 Book in your calendar: 17th Multidimensional Chromatography Workshop (MDCW) 13 - 15. January 2026

Abstract

Vacuum gas oils (VGOs) have long been heralded as an effective plasticizer due to their high boiling-points and lubricating properties. In this study, 18 VGOs, including HyVac® Oil 93050, were initially evaluated for density and viscosity.

The oils were then ranked based on physical characteristics and analyzed for molecular composition using high-temperature comprehensive two-dimensional gas chromatography with high-resolution time-of-flight mass spectrometry (HT-GC×GC-HRMS). Furthermore, because the datasets for the chromatograms being analyzed were large and complex, a simple metric was preferred when determining the similarities and differences between samples. This single metric concept led to the application of Pearson correlation coefficient.

While Pearson correlation coefficient is well-known as a comparison technique, this study also utilizes it as a discovery-based method to determine significant chemical differences. Measurements of the covariances across the chromatograms utilizing the Pearson correlation coefficient equation were calculated, and visual representations of these differences were developed.